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Fluorine in PDB 8b8u: Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3

Enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3

All present enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3, PDB code: 8b8u was solved by T.Haikarainen, O.Silvennoinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.19 / 1.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.276, 56.804, 60.656, 89.97, 79.14, 71.39
R / Rfree (%) 22.2 / 25.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 (pdb code 8b8u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3, PDB code: 8b8u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 1 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:19.3
occ:1.00
FAR A:T7I902 0.0 19.3 1.0
CAQ A:T7I902 1.3 18.3 1.0
FAT A:T7I902 2.2 18.9 1.0
FAS A:T7I902 2.2 17.8 1.0
CAO A:T7I902 2.4 18.5 1.0
HAV A:T7I902 2.4 23.2 1.0
HD21 A:LEU680 3.1 22.6 1.0
HD11 A:LEU680 3.1 24.9 1.0
CAV A:T7I902 3.2 19.3 1.0
CAN A:T7I902 3.2 17.4 1.0
NAP A:T7I902 3.3 17.9 1.0
HAP A:T7I902 3.4 21.4 1.0
HB3 A:SER698 3.5 20.8 1.0
HA A:ASN678 3.5 20.9 1.0
CAU A:T7I902 3.5 18.8 1.0
HB2 A:SER698 3.7 20.8 1.0
OG A:SER698 3.7 23.0 1.0
O A:HOH1013 3.8 31.6 1.0
CB A:SER698 3.8 17.3 1.0
CD2 A:LEU680 4.0 18.9 1.0
HG A:SER698 4.0 27.6 1.0
CD1 A:LEU680 4.0 20.8 1.0
OD1 A:ASN678 4.1 26.5 1.0
O A:LYS677 4.2 17.5 1.0
HG A:LEU680 4.2 21.6 1.0
NAK A:T7I902 4.3 18.8 1.0
CAW A:T7I902 4.3 20.7 1.0
CAL A:T7I902 4.3 18.2 1.0
CG A:LEU680 4.4 18.0 1.0
HE22 A:GLN626 4.4 15.6 0.4
HD13 A:LEU680 4.4 24.9 1.0
HD23 A:LEU680 4.4 22.6 1.0
CA A:ASN678 4.5 17.4 1.0
HG A:SER633 4.5 23.3 1.0
HAW A:T7I902 4.5 24.8 1.0
HD22 A:LEU680 4.6 22.6 1.0
HD12 A:LEU680 4.6 24.9 1.0
HD3 A:LYS581 4.7 28.8 1.0
HE21 A:GLN626 4.7 15.6 0.4
HD11 A:LEU579 4.8 21.4 1.0
O A:ASN678 4.8 17.5 1.0
CAZ A:T7I902 4.8 18.5 1.0
NE2 A:GLN626 4.8 13.0 0.4
C A:ASN678 5.0 17.1 1.0

Fluorine binding site 2 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 2 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:17.8
occ:1.00
FAS A:T7I902 0.0 17.8 1.0
CAQ A:T7I902 1.4 18.3 1.0
FAR A:T7I902 2.2 19.3 1.0
FAT A:T7I902 2.3 18.9 1.0
CAO A:T7I902 2.4 18.5 1.0
HD12 A:ILE559 3.0 28.1 1.0
CAN A:T7I902 3.0 17.4 1.0
CAU A:T7I902 3.1 18.8 1.0
HAV A:T7I902 3.1 23.2 1.0
CAV A:T7I902 3.2 19.3 1.0
HG21 A:ILE559 3.2 19.0 1.0
HD11 A:LEU579 3.3 21.4 1.0
HD3 A:LYS581 3.4 28.8 1.0
NAP A:T7I902 3.4 17.9 1.0
HG13 A:ILE559 3.6 25.2 1.0
CD1 A:ILE559 3.8 23.4 1.0
HAP A:T7I902 3.9 21.4 1.0
CAZ A:T7I902 3.9 18.5 1.0
HG23 A:ILE559 4.0 19.0 1.0
HD11 A:ILE559 4.0 28.1 1.0
CG2 A:ILE559 4.0 15.9 1.0
HD2 A:LYS581 4.0 28.8 1.0
CD A:LYS581 4.1 23.9 1.0
HD21 A:LEU579 4.1 22.1 1.0
CG1 A:ILE559 4.1 21.0 1.0
CAW A:T7I902 4.1 20.7 1.0
HG2 A:LYS581 4.2 24.7 1.0
CAL A:T7I902 4.2 18.2 1.0
CD1 A:LEU579 4.2 17.9 1.0
O A:HOH1013 4.3 31.6 1.0
HG A:LEU579 4.3 21.8 1.0
HAZ A:T7I902 4.4 22.2 1.0
NAK A:T7I902 4.4 18.8 1.0
HD13 A:ILE559 4.5 28.1 1.0
HD21 A:LEU680 4.6 22.6 1.0
HD11 A:LEU680 4.6 24.9 1.0
HAW A:T7I902 4.7 24.8 1.0
HD13 A:LEU579 4.7 21.4 1.0
CG A:LYS581 4.7 20.6 1.0
CB A:ILE559 4.7 16.3 1.0
CG A:LEU579 4.7 18.2 1.0
HE22 A:GLN626 4.7 15.6 0.4
CAY A:T7I902 4.7 19.2 1.0
OG A:SER698 4.7 23.0 1.0
HG22 A:ILE559 4.7 19.0 1.0
HD12 A:LEU579 4.8 21.4 1.0
HZ2 A:LYS581 4.8 35.4 1.0
CAX A:T7I902 4.8 21.3 1.0
CD2 A:LEU579 4.9 18.4 1.0
HG A:SER698 4.9 27.6 1.0
HE21 A:GLN626 4.9 15.6 0.4
HG3 A:LYS581 5.0 24.7 1.0
HG12 A:ILE559 5.0 25.2 1.0
NE2 A:GLN626 5.0 13.0 0.4

Fluorine binding site 3 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 3 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:18.9
occ:1.00
FAT A:T7I902 0.0 18.9 1.0
CAQ A:T7I902 1.4 18.3 1.0
FAR A:T7I902 2.2 19.3 1.0
FAS A:T7I902 2.3 17.8 1.0
CAO A:T7I902 2.4 18.5 1.0
HAP A:T7I902 2.4 21.4 1.0
NAP A:T7I902 2.6 17.9 1.0
HE22 A:GLN626 2.6 15.6 0.4
HE21 A:GLN626 2.8 15.6 0.4
NE2 A:GLN626 2.9 13.0 0.4
HD11 A:LEU680 3.0 24.9 1.0
OG A:SER698 3.0 23.0 1.0
HD11 A:LEU579 3.0 21.4 1.0
HD3 A:LYS581 3.3 28.8 1.0
HG A:LEU579 3.3 21.8 1.0
HG A:SER698 3.5 27.6 1.0
O A:HOH1018 3.5 17.2 1.0
HB2 A:SER698 3.5 20.8 1.0
CAN A:T7I902 3.7 17.4 1.0
CB A:SER698 3.7 17.3 1.0
CD1 A:LEU579 3.8 17.9 1.0
O A:HOH1013 3.9 31.6 1.0
CD1 A:LEU680 3.9 20.8 1.0
HB3 A:SER698 3.9 20.8 1.0
NAK A:T7I902 4.0 18.8 1.0
HD12 A:LEU579 4.0 21.4 1.0
CD A:GLN626 4.0 16.2 0.4
HZ3 A:LYS581 4.0 35.4 1.0
CG A:LEU579 4.0 18.2 1.0
HD13 A:LEU680 4.1 24.9 1.0
HD21 A:LEU680 4.1 22.6 1.0
HZ2 A:LYS581 4.2 35.4 1.0
HAV A:T7I902 4.2 23.2 1.0
CD A:LYS581 4.3 23.9 1.0
HD12 A:LEU680 4.3 24.9 1.0
HD21 A:LEU579 4.4 22.1 1.0
OE1 A:GLN626 4.5 21.3 0.6
CAU A:T7I902 4.5 18.8 1.0
NZ A:LYS581 4.5 29.5 1.0
CAL A:T7I902 4.5 18.2 1.0
HD12 A:ILE559 4.6 28.1 1.0
HD13 A:LEU579 4.6 21.4 1.0
HD2 A:LYS581 4.6 28.8 1.0
OE1 A:GLN626 4.7 18.4 0.4
CAV A:T7I902 4.7 19.3 1.0
HG21 A:ILE559 4.8 19.0 1.0
CD2 A:LEU579 4.8 18.4 1.0
HG2 A:GLN626 4.8 19.8 0.4
HG2 A:LYS581 4.9 24.7 1.0
CG A:LEU680 4.9 18.0 1.0
CG A:GLN626 4.9 16.5 0.4
HG3 A:GLN626 4.9 19.8 0.4
CD2 A:LEU680 4.9 18.9 1.0
HG3 A:LYS581 4.9 24.7 1.0
CAI A:T7I902 5.0 17.9 1.0
HG11 A:VAL610 5.0 23.5 1.0
HG A:LEU680 5.0 21.6 1.0

Fluorine binding site 4 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 4 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F903

b:20.5
occ:1.00
FAR B:T7I903 0.0 20.5 1.0
CAQ B:T7I903 1.3 20.4 1.0
FAT B:T7I903 2.2 21.2 1.0
FAS B:T7I903 2.2 19.7 1.0
CAO B:T7I903 2.4 19.0 1.0
HE2 B:LYS581 2.5 34.5 1.0
HD13 B:ILE559 2.9 24.3 0.7
HD12 B:ILE559 3.0 24.0 0.3
CAN B:T7I903 3.0 16.4 1.0
HG21 B:ILE559 3.1 23.8 0.3
HAV B:T7I903 3.1 22.1 1.0
CAU B:T7I903 3.2 18.0 1.0
CAV B:T7I903 3.3 18.4 1.0
HG21 B:ILE559 3.3 23.1 0.7
CE B:LYS581 3.3 28.7 1.0
HD11 B:LEU579 3.3 22.8 1.0
HE3 B:LYS581 3.3 34.5 1.0
NAP B:T7I903 3.4 18.1 1.0
HG12 B:ILE559 3.5 24.2 0.7
HZ1 B:LYS581 3.5 38.2 1.0
HD11 B:ILE559 3.5 24.3 0.7
CD1 B:ILE559 3.6 20.2 0.7
O B:HOH1171 3.6 29.8 1.0
HAP B:T7I903 3.7 21.7 1.0
HG13 B:ILE559 3.7 23.7 0.3
HG23 B:ILE559 3.8 23.8 0.3
NZ B:LYS581 3.9 31.8 1.0
CD1 B:ILE559 3.9 20.0 0.3
CG2 B:ILE559 3.9 19.8 0.3
CG1 B:ILE559 4.0 20.2 0.7
O B:HOH1014 4.0 30.1 1.0
CAZ B:T7I903 4.1 18.7 1.0
CG2 B:ILE559 4.1 19.2 0.7
HD11 B:ILE559 4.2 24.0 0.3
HD21 B:LEU579 4.2 25.9 1.0
CAW B:T7I903 4.2 19.9 1.0
HZ3 B:LYS581 4.2 38.2 1.0
HG23 B:ILE559 4.2 23.1 0.7
CD1 B:LEU579 4.2 19.0 1.0
CG1 B:ILE559 4.3 19.7 0.3
CAL B:T7I903 4.3 17.5 1.0
HG2 B:LYS581 4.3 26.0 1.0
HG B:LEU579 4.3 23.7 1.0
NAK B:T7I903 4.4 19.4 1.0
HD12 B:ILE559 4.4 24.3 0.7
CD B:LYS581 4.5 25.0 1.0
HAZ B:T7I903 4.5 22.4 1.0
HG22 B:ILE559 4.6 23.8 0.3
HD13 B:ILE559 4.6 24.0 0.3
HZ2 B:LYS581 4.7 38.2 1.0
HAW B:T7I903 4.7 23.9 1.0
CB B:ILE559 4.7 18.5 0.7
HD21 B:LEU680 4.7 23.9 1.0
HD12 B:LEU579 4.7 22.8 1.0
HD3 B:LYS581 4.7 30.1 1.0
CB B:ILE559 4.7 19.5 0.3
CG B:LEU579 4.7 19.8 1.0
HD13 B:LEU579 4.7 22.8 1.0
HD11 B:LEU680 4.8 30.0 1.0
CG B:LYS581 4.8 21.7 1.0
HG13 B:ILE559 4.8 24.2 0.7
HG3 B:LYS581 4.8 26.0 1.0
HG22 B:ILE559 4.8 23.1 0.7
CAY B:T7I903 4.9 20.8 1.0
CAX B:T7I903 4.9 20.9 1.0
CD2 B:LEU579 4.9 21.6 1.0
O B:HOH1027 4.9 27.1 1.0
HB2 B:SER698 5.0 25.5 1.0

Fluorine binding site 5 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 5 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F903

b:19.7
occ:1.00
FAS B:T7I903 0.0 19.7 1.0
CAQ B:T7I903 1.4 20.4 1.0
FAT B:T7I903 2.2 21.2 1.0
FAR B:T7I903 2.2 20.5 1.0
HAP B:T7I903 2.3 21.7 1.0
CAO B:T7I903 2.4 19.0 1.0
NAP B:T7I903 2.6 18.1 1.0
HZ1 B:LYS581 2.7 38.2 1.0
HE3 B:LYS581 2.8 34.5 1.0
O B:HOH1027 2.9 27.1 1.0
HD11 B:LEU579 3.1 22.8 1.0
HE2 B:LYS581 3.1 34.5 1.0
HD11 B:LEU680 3.1 30.0 1.0
CE B:LYS581 3.2 28.7 1.0
HB2 B:SER698 3.3 25.5 1.0
NZ B:LYS581 3.3 31.8 1.0
HG B:LEU579 3.4 23.7 1.0
O B:HOH1043 3.5 21.4 1.0
HB3 B:SER698 3.6 25.5 1.0
O B:HOH1014 3.6 30.1 1.0
CAN B:T7I903 3.7 16.4 1.0
CB B:SER698 3.8 21.2 1.0
CD1 B:LEU579 3.8 19.0 1.0
HZ2 B:LYS581 3.8 38.2 1.0
HD12 B:LEU579 3.9 22.8 1.0
NAK B:T7I903 4.0 19.4 1.0
HZ3 B:LYS581 4.0 38.2 1.0
CD1 B:LEU680 4.0 25.0 1.0
OG B:SER698 4.0 27.7 1.0
CG B:LEU579 4.1 19.8 1.0
HD21 B:LEU680 4.1 23.9 1.0
HAV B:T7I903 4.2 22.1 1.0
HD13 B:LEU680 4.3 30.0 1.0
OE1 B:GLN626 4.3 31.8 1.0
HD21 B:LEU579 4.5 25.9 1.0
HD12 B:LEU680 4.5 30.0 1.0
CAU B:T7I903 4.5 18.0 1.0
CAL B:T7I903 4.5 17.5 1.0
HD13 B:LEU579 4.6 22.8 1.0
HG B:SER698 4.7 33.3 1.0
CD B:LYS581 4.7 25.0 1.0
HG21 B:ILE559 4.7 23.8 0.3
CAV B:T7I903 4.7 18.4 1.0
HD12 B:ILE559 4.7 24.0 0.3
HG21 B:ILE559 4.8 23.1 0.7
O B:HOH1171 4.8 29.8 1.0
CD2 B:LEU579 4.9 21.6 1.0
CD2 B:LEU680 4.9 19.9 1.0
CG B:LEU680 4.9 19.6 1.0
HG B:LEU680 4.9 23.6 1.0
HG3 B:LYS581 4.9 26.0 1.0
CAI B:T7I903 5.0 19.5 1.0

Fluorine binding site 6 out of 6 in 8b8u

Go back to Fluorine Binding Sites List in 8b8u
Fluorine binding site 6 out of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F903

b:21.2
occ:1.00
FAT B:T7I903 0.0 21.2 1.0
CAQ B:T7I903 1.4 20.4 1.0
FAS B:T7I903 2.2 19.7 1.0
FAR B:T7I903 2.2 20.5 1.0
HAV B:T7I903 2.4 22.1 1.0
CAO B:T7I903 2.4 19.0 1.0
HD21 B:LEU680 3.1 23.9 1.0
CAV B:T7I903 3.2 18.4 1.0
CAN B:T7I903 3.2 16.4 1.0
NAP B:T7I903 3.3 18.1 1.0
HD11 B:LEU680 3.3 30.0 1.0
OG B:SER698 3.4 27.7 1.0
O B:HOH1014 3.4 30.1 1.0
HA B:ASN678 3.4 21.7 1.0
CAU B:T7I903 3.6 18.0 1.0
HB3 B:SER698 3.6 25.5 1.0
HAP B:T7I903 3.6 21.7 1.0
HZ1 B:LYS581 3.7 38.2 1.0
HG B:SER698 3.7 33.3 1.0
HB2 B:SER698 3.8 25.5 1.0
CB B:SER698 3.8 21.2 1.0
HE2 B:LYS581 4.0 34.5 1.0
CD2 B:LEU680 4.0 19.9 1.0
O B:LYS677 4.1 17.4 1.0
OD1 B:ASN678 4.2 25.1 1.0
CD1 B:LEU680 4.2 25.0 1.0
HG B:LEU680 4.2 23.6 1.0
CAW B:T7I903 4.3 19.9 1.0
NAK B:T7I903 4.3 19.4 1.0
O B:HOH1171 4.3 29.8 1.0
CAL B:T7I903 4.3 17.5 1.0
CA B:ASN678 4.4 18.1 1.0
HG B:SER633 4.4 22.7 1.0
HD23 B:LEU680 4.4 23.9 1.0
CG B:LEU680 4.4 19.6 1.0
NZ B:LYS581 4.5 31.8 1.0
HE3 B:LYS581 4.5 34.5 1.0
CE B:LYS581 4.5 28.7 1.0
HAW B:T7I903 4.5 23.9 1.0
HD22 B:LEU680 4.7 23.9 1.0
HD13 B:LEU680 4.7 30.0 1.0
HD13 B:ILE559 4.7 24.3 0.7
HZ3 B:LYS581 4.7 38.2 1.0
HD11 B:LEU579 4.8 22.8 1.0
O B:HOH1027 4.8 27.1 1.0
O B:ASN678 4.8 17.7 1.0
HD12 B:LEU680 4.8 30.0 1.0
C B:ASN678 4.9 16.6 1.0
CAZ B:T7I903 4.9 18.7 1.0
HG2 B:LYS677 4.9 44.8 1.0
OG B:SER633 5.0 18.9 1.0
CG B:ASN678 5.0 21.8 1.0

Reference:

A.T.Virtanen, T.Haikarainen, P.Sampathkumar, M.Palmroth, S.Liukkonen, J.Liu, N.Nekhotiaeva, S.R.Hubbard, O.Silvennoinen. Identification of Novel Small Molecule Ligands For JAK2 Pseudokinase Domain. Pharmaceuticals V. 16 2023.
ISSN: ESSN 1424-8247
PubMed: 36678572
DOI: 10.3390/PH16010075
Page generated: Wed Jul 16 02:49:32 2025

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